Gaussian 09 GINC-KIMIK2026 CBGUSER 000203439 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 209.54619999999989 0 1 AuxInfo=1/0/N:14,12,8,11,10,9,13,1,6,5,7,2,3,4/E:(13,14)/CRV:4.3,5.3,7.3,9.2,13.1,14.1/rA:24ClOO1O1NN2NCCC3C3CC3CHHHHHHHHHH/rB:;;;;;s3s4;s5;s2s8;s5s6;s5;s1s9;s6s7s11;s10;s8;s8;s9;s11;s12;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24206.inp" -scrdir="/scratch/" chk=000203439.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 14 14 14 12 9 24 7 7 8 10 11 10 13 13 9 15 16 12 17 14 13 18 19 20 21 22 23 1.7804 1.4331 0.9813 1.2262 1.211 1.4693 1.4324 1.3929 1.3455 1.402 1.4623 1.5485 1.1155 1.1206 1.5285 1.1169 1.4746 1.4024 1.0795 1.1056 1.1149 1.1017 1.0989 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 8 8 10 10 3 3 4 5 5 5 9 9 15 2 2 2 8 8 12 5 5 6 5 5 13 1 1 1 9 9 19 6 6 7 10 10 10 21 21 22 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 24 10 11 11 13 4 13 13 9 15 16 15 16 16 8 12 17 12 17 17 6 14 14 13 18 18 9 19 20 19 20 20 7 11 11 21 22 23 22 23 23 111.1321 127.3387 125.189 107.4301 106.1668 125.2005 115.0061 119.7934 111.0378 109.6064 109.9364 110.9932 109.0895 106.0536 109.3881 103.8235 108.8164 112.9926 111.217 110.2812 109.9727 123.4267 126.5953 105.5082 125.1385 129.3444 111.2878 108.0348 107.3953 112.035 109.4025 108.5374 123.057 110.9218 126.0211 112.0372 112.6647 110.2279 108.4892 106.3365 106.7551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 24 24 24 10 10 10 11 11 11 8 8 11 11 8 8 10 10 13 13 10 10 3 3 4 4 5 5 5 15 15 15 16 16 16 2 2 2 8 8 8 17 17 17 5 5 5 6 6 6 5 5 18 18 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 8 12 17 9 15 16 9 15 16 6 14 6 14 13 18 13 18 5 14 7 11 6 11 6 11 2 12 17 2 12 17 2 12 17 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 6 7 6 7 71.6295 -167.504 -50.0546 -87.6268 35.3619 151.5597 89.7093 -147.3021 -31.1043 177.9325 -2.8551 0.2142 179.4266 -177.9493 3.0521 -0.1691 -179.1676 -0.1631 -179.3443 -179.834 0.0556 175.6689 -4.2035 -4.3297 175.7979 -84.1515 160.7305 36.0743 153.6624 38.5444 -86.1117 37.1603 -77.9577 157.3861 -83.7545 155.1713 34.7617 34.6555 -86.4187 153.1717 159.8197 38.7454 -81.6642 -63.7928 58.8761 178.0074 115.2852 -122.046 -2.9146 0.075 179.9606 179.0161 -1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29726 LenC2= 5289 LenP2D= 17695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.30D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00367 0.00530 0.00860 0.01039 0.01218 0.01249 0.01355 0.01548 0.01856 0.01947 0.03992 0.04332 0.04436 0.05053 0.05229 0.05478 0.05588 0.07166 0.07368 0.07685 0.09336 0.09927 0.12721 0.15132 0.15920 0.15972 0.15994 0.16004 0.16065 0.16481 0.17093 0.19836 0.21200 0.22415 0.23482 0.24011 0.24691 0.24972 0.25059 0.25272 0.25559 0.26952 0.28486 0.31536 0.31896 0.31987 0.32152 0.32718 0.33052 0.33401 0.33624 0.33843 0.34877 0.35449 0.35897 0.36084 0.38052 0.41252 0.42326 0.43363 0.46370 0.51155 0.53615 0.74475 0.96242 RFO step: Lambda=-1.83915188D-07. 1 2 0.00141637 0.00000081 0.00000065 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.56300 2.76376 1.87405 2.45788 2.42873 2.78380 2.67274 2.63359 2.54648 2.62982 2.74395 2.93394 2.08587 2.08250 2.88685 2.10849 2.82938 2.64366 2.05091 2.07923 2.07623 2.09057 2.09005 2.07896 1.92273 2.21726 2.18538 1.87868 1.83438 2.17725 2.02594 2.07999 1.94661 1.90114 1.90567 1.92340 1.89672 1.88936 1.94839 1.86963 1.92429 1.97241 1.89586 1.85082 1.93159 2.16459 2.18681 1.82553 2.15916 2.29743 1.97156 1.84085 1.84166 1.94676 1.91915 1.94035 2.14997 1.95458 2.17863 1.95613 1.96506 1.88430 1.88181 1.88583 1.88816 1.17473 -2.94061 -0.93424 -1.57945 0.54733 2.60731 1.48816 -2.66825 -0.60827 3.08364 -0.07828 0.00546 3.12673 -3.08496 0.10102 -0.00532 -3.10252 -0.00307 -3.12402 3.13885 -0.00042 3.12777 -0.01645 -0.01283 3.12613 -1.10664 3.06762 1.01883 3.06269 0.95375 -1.09504 0.99505 -1.11388 3.12051 -1.27673 2.93644 0.77548 0.87639 -1.19364 2.92859 2.95146 0.88144 -1.27952 -1.08519 1.04001 3.12312 2.03311 -2.12488 -0.04177 0.00367 -3.13555 3.09585 -0.04337 0.00000 -0.00001 0.00002 0.00016 0.00017 -0.00002 -0.00001 0.00004 0.00004 -0.00008 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00006 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00012 -0.00017 0.00005 0.00010 0.00012 0.00001 -0.00001 0.00009 0.00006 -0.00005 -0.00014 -0.00003 -0.00003 0.00005 0.00009 0.00009 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00007 0.00006 -0.00007 0.00000 0.00002 -0.00002 -0.00004 0.00006 -0.00003 0.00007 -0.00004 -0.00021 0.00015 0.00007 -0.00001 0.00006 -0.00018 0.00000 -0.00004 0.00016 -0.00002 0.00008 -0.00006 -0.00003 -0.00002 0.00002 0.00009 -0.00006 -0.00034 0.00008 0.00012 0.00009 0.00003 0.00002 -0.00006 -0.00002 -0.00009 -0.00001 0.00002 0.00007 0.00004 0.00004 0.00009 0.00021 -0.00012 -0.00036 -0.00026 -0.00027 -0.00051 -0.00041 -0.00002 0.00005 0.00011 0.00018 -0.00002 0.00054 -0.00015 0.00042 -0.00002 -0.00010 -0.00004 -0.00007 -0.00025 -0.00021 0.00024 0.00028 0.00133 0.00126 0.00108 0.00141 0.00134 0.00116 0.00136 0.00128 0.00111 0.00005 0.00001 -0.00025 0.00009 0.00004 -0.00021 0.00015 0.00010 -0.00015 0.00027 0.00021 0.00020 0.00035 0.00029 0.00028 0.00014 0.00010 -0.00049 -0.00052 0.00009 0.00002 0.00002 0.00022 0.00021 -0.00007 -0.00003 0.00010 0.00006 -0.00017 -0.00005 0.00008 0.00001 0.00000 -0.00002 0.00000 0.00007 0.00004 -0.00003 -0.00004 -0.00001 -0.00004 0.00002 -0.00003 0.00003 0.00016 -0.00023 0.00004 -0.00008 -0.00016 0.00008 0.00008 -0.00018 0.00005 0.00005 -0.00001 0.00007 0.00003 0.00002 -0.00009 0.00042 -0.00010 -0.00024 0.00002 0.00002 0.00005 -0.00007 -0.00016 0.00003 0.00012 0.00013 0.00004 -0.00022 0.00006 -0.00020 0.00019 0.00000 0.00019 -0.00018 -0.00001 -0.00016 -0.00008 0.00001 0.00020 0.00007 0.00001 -0.00016 0.00002 -0.00080 -0.00089 -0.00080 -0.00139 -0.00148 -0.00139 -0.00042 -0.00021 0.00009 0.00030 0.00054 0.00073 0.00005 0.00024 -0.00020 -0.00041 0.00066 0.00024 -0.00045 0.00003 -0.00081 -0.00033 -0.00062 -0.00044 -0.00025 -0.00055 -0.00038 -0.00018 -0.00062 -0.00044 -0.00025 0.00023 0.00005 -0.00010 0.00012 -0.00006 -0.00020 -0.00022 -0.00040 -0.00054 0.00119 0.00107 0.00100 0.00143 0.00132 0.00125 -0.00018 -0.00061 -0.00039 -0.00082 0.00021 -0.00015 0.00007 0.00031 0.00033 -0.00007 -0.00004 0.00019 0.00012 -0.00023 -0.00019 0.00005 -0.00002 0.00005 0.00007 0.00008 0.00010 0.00005 -0.00004 -0.00005 0.00001 -0.00007 0.00001 -0.00002 -0.00004 0.00022 -0.00030 0.00004 -0.00006 -0.00018 0.00004 0.00014 -0.00022 0.00012 0.00002 -0.00022 0.00022 0.00010 0.00001 -0.00003 0.00024 -0.00009 -0.00028 0.00017 0.00000 0.00013 -0.00013 -0.00019 0.00001 0.00014 0.00022 -0.00002 -0.00056 0.00014 -0.00008 0.00028 0.00003 0.00021 -0.00024 -0.00003 -0.00025 -0.00009 0.00003 0.00027 0.00010 0.00005 -0.00008 0.00023 -0.00092 -0.00125 -0.00106 -0.00166 -0.00199 -0.00180 -0.00045 -0.00016 0.00020 0.00048 0.00052 0.00127 -0.00009 0.00066 -0.00022 -0.00051 0.00062 0.00016 -0.00070 -0.00018 -0.00057 -0.00005 0.00072 0.00082 0.00084 0.00086 0.00096 0.00098 0.00074 0.00084 0.00086 0.00028 0.00005 -0.00034 0.00021 -0.00001 -0.00041 -0.00007 -0.00029 -0.00069 0.00145 0.00128 0.00120 0.00178 0.00161 0.00152 -0.00004 -0.00051 -0.00088 -0.00135 3.56321 2.76361 1.87412 2.45819 2.42906 2.78373 2.67270 2.63378 2.54660 2.62959 2.74377 2.93399 2.08585 2.08255 2.88693 2.10858 2.82948 2.64371 2.05087 2.07918 2.07623 2.09050 2.09006 2.07895 1.92269 2.21748 2.18508 1.87872 1.83431 2.17708 2.02598 2.08013 1.94640 1.90126 1.90569 1.92318 1.89694 1.88946 1.94840 1.86959 1.92453 1.97232 1.89558 1.85100 1.93159 2.16472 2.18668 1.82535 2.15917 2.29757 1.97178 1.84083 1.84110 1.94691 1.91907 1.94063 2.15000 1.95479 2.17839 1.95610 1.96481 1.88421 1.88184 1.88610 1.88826 1.17478 -2.94068 -0.93400 -1.58037 0.54608 2.60625 1.48650 -2.67024 -0.61007 3.08319 -0.07844 0.00566 3.12721 -3.08444 0.10229 -0.00541 -3.10187 -0.00329 -3.12453 3.13947 -0.00025 3.12707 -0.01664 -0.01340 3.12608 -1.10592 3.06843 1.01966 3.06355 0.95471 -1.09405 0.99579 -1.11304 3.12137 -1.27645 2.93649 0.77514 0.87659 -1.19365 2.92818 2.95139 0.88114 -1.28021 -1.08374 1.04129 3.12432 2.03488 -2.12327 -0.04024 0.00362 -3.13606 3.09497 -0.04471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000029 0.004849 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.900129e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 14 14 14 12 9 24 7 7 8 10 11 10 13 13 9 15 16 12 17 14 13 18 19 20 21 22 23 1.8855 1.4625 0.9917 1.3007 1.2852 1.4731 1.4144 1.3936 1.3475 1.3916 1.452 1.5526 1.1038 1.102 1.5277 1.1158 1.4972 1.399 1.0853 1.1003 1.0987 1.1063 1.106 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 8 8 10 10 3 3 4 5 5 5 9 9 15 2 2 2 8 8 12 5 5 6 5 5 13 1 1 1 9 9 19 6 6 7 10 10 10 21 21 22 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 24 10 11 11 13 4 13 13 9 15 16 15 16 16 8 12 17 12 17 17 6 14 14 13 18 18 9 19 20 19 20 20 7 11 11 21 22 23 22 23 23 110.1642 127.0397 125.2128 107.6402 105.102 124.7475 116.0776 119.1749 111.5327 108.9274 109.187 110.2028 108.6741 108.2523 111.6345 107.1217 110.2536 113.0107 108.6246 106.0444 110.6721 124.0218 125.2949 104.5954 123.7109 131.6329 112.9622 105.4727 105.5193 111.5414 109.9592 111.1738 123.184 111.9893 124.8266 112.0779 112.5898 107.9625 107.8196 108.0504 108.1837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 24 24 24 10 10 10 11 11 11 8 8 11 11 8 8 10 10 13 13 10 10 3 3 4 4 5 5 5 15 15 15 16 16 16 2 2 2 8 8 8 17 17 17 5 5 5 6 6 6 5 5 18 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 8 12 17 9 15 16 9 15 16 6 14 6 14 13 18 13 18 5 14 7 11 6 11 6 11 2 12 17 2 12 17 2 12 17 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 6 7 6 67.3068 -168.4844 -53.528 -90.4958 31.3597 149.3879 85.2651 -152.8794 -34.8512 176.6795 -4.485 0.3129 179.1484 -176.7552 5.7882 -0.3049 -177.7615 -0.1759 -178.9934 179.8427 -0.0238 179.2082 -0.9426 -0.7352 179.114 -63.4057 175.7614 58.3744 175.479 54.6461 -62.7409 57.012 -63.8209 178.7921 -73.1511 168.2453 44.4317 50.2132 -68.3904 167.796 169.1061 50.5026 -73.3111 -62.1767 59.5881 178.9417 116.4884 -121.7468 -2.3932 0.2101 -179.6537 177.3792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.54619999999989 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0.01302 0.01299 0.03076 -0.01523 0.17823 0.34431 0.07392 -0.19003 -0.21543 -0.06704 -0.09591 -0.01788 0.13917 0.19616 0.04636 0.03155 -0.00379 0.01318 -0.30184 -0.09466 0.12062 -0.26406 -0.15580 0.01614 0.06190 0.20496 -0.11489 0.93848 0.16307 0.13293 -0.07289 -0.01239 -0.46887 -0.09846 -0.43432 0.27431 0.05205 0.17054 0.05742 -0.02135 -0.03671 -0.00060 -0.61261 0.02774 0.01349 0.00312 -0.00946 0.00535 0.00803 0.00201 0.00392 0.01084 0.00216 0.00219 -0.00282 0.00220 -0.00540 0.00097 -0.02249 -0.00214 0.00118 0.00128 0.00000 0.00087 -0.00005 -0.00001 0.00002 -0.00023 -0.00017 0.00061 0.00008 0.00088 -0.00045 0.00139 0.00006 -0.00013 -0.00004 -0.00014 -0.00029 0.00008 0.00021 -0.00106 0.00229 0.00108 0.00410 -0.01722 0.00145 -0.02146 0.00883 0.02852 -0.00165 0.04609 -0.03424 0.01395 -0.08593 0.04335 0.01543 0.03066 0.01467 0.00971 0.01472 -0.02067 -0.00879 -0.01084 0.07400 0.03165 0.02739 -0.00149 -0.00449 0.06866 -0.01103 -0.03762 0.02498 -0.01021 0.02976 -0.00874 -0.00339 0.00380 0.00429 0.03885 -0.07981 0.07275 0.59624 0.79223 -0.10435 -0.17241 -0.53912 0.09421 -0.20965 0.29555 0.32030 0.26250 -0.35270 0.49967 -0.36317 -0.01629 -0.52801 0.07048 0.09509 0.00353 -0.53579 -0.01667 0.21414 0.10852 -0.24079 -0.04547 -0.12854 0.21959 -0.43411 -0.01541 -0.08449 0.00110 -0.26816 -0.06645 0.19252 -0.66349 0.35807 -0.10221 0.11700 0.36792 0.04816 -0.31907 -0.21038 -0.21894 0.01741 -0.26203 -0.27934 0.02555 -0.00975 -0.00022 0.12513 0.13204 -0.31428 0.01162 0.13702 -0.10762 0.07040 0.07318 0.14899 0.17287 -0.09082 0.23597 -0.08832 -0.17628 -0.35424 -0.55036 0.79242 0.18352 -1.19434 1.10879 0.19335 -0.01720 0.66596 -0.11939 0.58847 -1.39175 0.03685 -0.25091 0.48183 -0.33628 0.08496 0.02212 -0.53035 0.11014 -0.18760 0.09524 -0.05439 0.13418 0.21914 -0.08512 0.19973 0.00259 -0.01412 0.02492 0.02107 0.00414 -0.03284 -0.00432 -0.03346 0.05979 -0.00151 0.00465 0.02279 -0.00054 0.01588 0.01049 -0.03735 0.00189 0.00146 0.00132 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22406 0.97379 1.01167 1.08443 0.91748 1.80070 1.80182 1.78622 0.22728 0.22749 0.22840 0.89918 0.91099 0.71648 0.91615 0.92826 0.58639 1.13231 0.85950 0.94426 0.90627 1.10927 1.03955 1.31003 0.33863 0.29651 0.48901 1.13260 0.85895 0.98011 0.91062 1.36748 0.91702 1.06648 0.44066 0.16862 0.36642 1.13261 0.85890 0.98567 0.90474 1.06403 1.24602 1.03629 0.24662 0.34124 0.33982 1.15928 0.83100 0.83564 0.70093 0.98581 0.98008 1.10053 0.09700 0.07379 0.39985 1.15983 0.83024 0.89352 0.75715 1.02067 1.00051 0.88217 0.10692 0.11144 0.28214 1.15948 0.83057 0.90131 0.54403 1.01214 0.98507 0.99415 0.15821 0.04438 0.28431 1.17431 0.81421 0.73347 0.67027 0.75398 0.97954 0.90739 0.05072 0.24221 0.10183 1.17445 0.81414 0.74965 0.50138 0.90141 0.74989 0.89709 0.06744 0.01941 0.15199 1.17443 0.81424 0.77855 0.25290 0.85012 0.85563 0.83443 0.04184 -0.07207 0.20361 1.17432 0.81419 0.75973 0.47260 0.85013 0.92476 0.83349 0.07440 0.16808 0.22989 1.17433 0.81411 0.72818 0.78573 0.88730 0.96334 0.79367 0.12528 0.26858 0.09847 1.17427 0.81417 0.76364 0.34535 0.83701 0.84813 0.90396 0.03059 0.01850 0.22752 1.17412 0.81436 0.72387 0.70460 0.93965 0.88683 0.93619 0.22358 0.16799 0.19659 0.50485 0.24908 0.49735 0.22313 0.51192 0.25569 0.50790 0.17306 0.50847 0.23412 0.49944 0.19946 0.50662 0.25029 0.50971 0.26012 0.49954 0.21804 0.48968 0.14463 -6.5686 -2.7529 -0.3612 7.1313 -119.4208 -88.7970 -85.7555 6.8754 6.9503 -0.0173 -21.4297 9.1941 12.2356 6.8754 6.9503 -0.0173 45.7395 -3.3799 -22.7927 21.3135 -24.8707 -21.3726 40.5075 10.2826 -4.1072 -4.8204 -4871.5432 -828.7996 -296.3049 18.9145 295.3895 -39.1096 24.5447 121.6548 23.6839 -960.3113 -752.9529 -188.0943 25.0194 40.9541 -3.3147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.54619999999989 AuxInfo=1/0/N:14,12,8,11,10,9,13,1,6,5,7,2,3,4/E:(13,14)/CRV:4.3,5.3,7.3,9.2,13.1,14.1/rA:24ClOO1O1NN2NCCC3C3CC3CHHHHHHHHHH/rB:;;;;;s3s4;s5;s2s8;s5s6;s5;s1s9;s6s7s11;s10;s8;s8;s9;s11;s12;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.288970 0.000000 7.703078 5.368774 0.000000 8.882292 6.441450 2.291079 0.000000 4.579195 2.997980 4.160802 4.551287 0.000000 6.837074 4.781835 3.633343 2.840598 2.271978 0.000000 7.733731 5.355085 1.300652 1.285229 3.620494 2.501413 0.000000 3.180953 2.494747 5.353682 6.001605 1.473124 3.694100 5.002045 0.000000 2.852379 1.462517 5.956007 6.673339 2.501896 4.470590 5.678557 1.552574 0.000000 5.752430 4.077872 4.494673 4.138325 1.414352 1.347539 3.573538 2.584680 3.430619 0.000000 5.229690 3.233433 2.822861 3.665399 1.393637 2.313374 2.526992 2.545565 3.348680 2.266550 0.000000 1.885459 2.405870 7.361483 8.182965 3.864754 5.918792 7.161287 2.568757 1.527657 4.775792 4.750510 0.000000 6.554114 4.338795 2.336774 2.362136 2.209505 1.391641 1.452037 3.643086 4.403708 2.174787 1.398963 5.884278 0.000000 6.061830 4.851028 5.969616 5.347869 2.571338 2.527659 4.974268 3.141531 3.837063 1.497242 3.708380 4.899577 3.635038 0.000000 3.413459 3.441602 6.192494 6.580944 2.107918 4.024348 5.699900 1.103792 2.193740 2.747860 3.383020 2.787505 4.281708 2.786916 0.000000 2.740899 2.714560 5.344265 6.337972 2.109879 4.347670 5.225001 1.102011 2.172685 3.406129 2.720009 2.834560 4.008528 4.107395 1.787383 0.000000 3.799070 2.124546 6.238945 6.608540 2.734365 4.257906 5.771350 2.182180 1.115767 3.210636 3.708763 2.126233 4.471662 3.347608 2.536193 3.087178 0.000000 4.947155 3.095729 2.770417 4.235830 2.190658 3.374853 2.974021 2.863192 3.537284 3.307893 1.085296 4.785359 2.269875 4.695526 3.831007 2.646271 4.145496 0.000000 2.423314 3.373713 8.052535 8.650995 4.220935 6.161245 7.712688 2.908022 2.186018 4.903408 5.320643 1.100279 6.349696 4.694864 2.693330 3.326273 2.412250 5.510972 0.000000 2.422934 2.530361 7.837745 8.724635 4.658524 6.599675 7.705061 3.505932 2.164884 5.541979 5.406031 1.098691 6.510113 5.692672 3.835536 3.758094 2.543451 5.370479 1.814116 0.000000 5.931285 5.324713 6.519775 6.007402 2.935485 3.242122 5.586574 3.211635 4.161592 2.170424 4.148432 5.002750 4.235488 1.106281 2.540200 4.033804 3.859427 5.045705 4.656247 5.920818 0.000000 5.722074 4.507068 6.549965 6.061796 2.927069 3.275360 5.626492 3.133855 3.393455 2.176510 4.157532 4.312735 4.264622 1.106007 2.764410 4.206996 2.670694 5.063426 4.021087 4.995794 1.787730 0.000000 7.156011 5.756462 6.244648 5.210470 3.439210 2.616035 5.105931 4.203728 4.839171 2.113766 4.365095 5.935818 3.944692 1.100141 3.881217 5.151708 4.241788 5.419620 5.709312 6.670168 1.785607 1.786891 0.000000 4.214414 0.991706 4.581776 5.578648 2.728407 4.139460 4.532176 2.749889 2.030361 3.669152 2.695888 3.277591 3.617481 4.625729 3.754244 3.090746 2.366998 2.667985 4.142591 3.425203 5.250702 4.387610 5.412640 0.000000 1.1655182 0.2719414 0.2374949 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29726 LenC2= 5280 LenP2D= 17654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.06D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1121.38011609531 -1121.34927519843 0.030840896879 -1121.68082547973 -0.331550281301 -1121.62108273719 0.059742742540 -1121.69292239473 -0.071839657538 -1121.71285241483 -0.019930020103 -1121.71395377754 -0.001101362711 -1121.71418713754 -0.000233359998 -1121.71420150789 -0.000014370351 -1121.71426041051 -0.000058902614 -1121.71426037225 0.000000038256 -1121.71426065374 -0.000000281491 -1121.71426073034 -0.000000076603 -1121.71426075237 -0.000000022023 -1121.71426075729 -0.000000004928 -1121.71426075752 -0.000000000224 -1121.71426075751 0.000000000004 -1121.71426075752 -0.000000000009 -1121.71426076 18 1.118248951633e+03 -4.633057257347e+03 1.396661642419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58429229e+00 -1.08306662e+00 -1.42095157e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019479400 0.010841886 0.034946969 -0.001105207 0.022973652 -0.007940401 -0.003984658 0.098193750 0.005229079 0.080580113 -0.061191619 -0.016009558 0.008692956 -0.003819724 0.001079850 0.004561543 0.004406462 -0.000185867 -0.071251481 -0.030214420 0.010306513 -0.002111041 -0.007507938 0.010501162 -0.002934276 -0.005786897 -0.000309454 0.004053273 0.023171277 0.001282831 0.008806170 -0.004622731 -0.003689863 0.001410402 -0.014226480 -0.036541628 -0.017270849 -0.016976777 0.001364138 0.001241823 -0.016992489 -0.000679901 0.004677317 0.003685966 -0.004622325 0.002085708 -0.008278316 -0.008888777 -0.002711377 -0.004058941 0.005788201 -0.003589978 0.003762784 0.002148936 0.002169037 0.001784387 0.001825547 0.007067545 -0.004763140 0.005191431 -0.003127810 -0.000079642 0.002414586 -0.004723308 0.000310209 -0.001687417 -0.000621018 0.006333611 0.000796079 0.007564516 0.003055130 -0.002320132 0.098193750 0.021271721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1121.73737858724 -1121.73739954434 -0.000020957105 -1121.73739858559 0.000000958756 -1121.73739968744 -0.000001101853 -1121.73739988209 -0.000000194646 -1121.73739993512 -0.000000053035 -1121.73739994397 -0.000000008843 -1121.73739994432 -0.000000000355 -1121.73739994430 0.000000000023 -1121.73739994432 -0.000000000023 -1121.73739994 10 1.117615452251e+03 -4.613477089792e+03 1.387302644044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709540 -18.799549 -18.794387 -18.790357 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57.398202 57.376103 57.385672 57.396233 80.067462 80.072886 80.068948 105.851327 105.851084 105.839353 561.728816 1.117615452251D+03 PT1494.700S Mon Nov 6 13:34:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O N N N C C C C C C C H H H H H H H H H H 0.015399 -0.425328 -0.208950 -0.155945 -0.163892 -0.044584 0.086349 -0.427936 -0.026855 0.266334 -0.301588 -0.638974 0.036856 -0.767771 0.246074 0.279517 0.232389 0.319042 0.257406 0.301093 0.243092 0.230167 0.282414 0.365693 0.00000 -14.10493 -14.02642 -10.01033 -10.00291 -9.99221 -9.98662 -9.98594 -9.97932 -9.93576 -9.18817 -7.01414 -7.00040 -6.99977 -1.10308 -0.98737 -0.97056 -0.94636 -0.86347 -0.79906 -0.76411 -0.73703 -0.70379 -0.68122 -0.63767 -0.58200 -0.55399 -0.54520 -0.51707 -0.50610 -0.47456 -0.47069 -0.45785 -0.45289 -0.42822 -0.42499 -0.41314 -0.41226 -0.40847 -0.39603 -0.38326 -0.38061 -0.36679 -0.32165 -0.29073 -0.27729 -0.27189 -0.26277 -0.25885 -0.25508 -0.24920 -0.24269 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70954 -18.79955 -18.79439 -18.79036 -14.20784 -14.10493 -14.02642 -10.01033 -10.00291 -9.99221 -9.98662 -9.98594 -9.97932 -9.93576 -9.18817 -7.01414 -7.00040 -6.99977 -1.10308 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-0.20647 0.23046 0.62123 0.12565 -0.02976 -0.42681 -0.21400 0.27586 -0.29082 -0.55077 0.72928 -0.17348 0.44440 0.73163 -0.59572 0.21384 -0.70383 0.29273 -0.89860 0.55519 -0.30772 -1.46347 0.20179 -0.14333 -0.21909 0.24251 -0.24632 -0.15347 -0.22533 0.44930 -0.14093 -0.05988 -0.11933 -0.05606 0.10386 0.02733 0.28968 0.11549 -0.02387 0.03970 0.01839 -0.02065 -0.03433 -0.00294 0.03092 0.06543 0.01389 -0.00308 -0.00858 -0.00214 0.02502 0.01035 -0.02261 -0.01606 0.01131 -0.00381 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22403 0.97407 1.01213 1.08414 0.92707 1.80078 1.79620 1.79031 0.22774 0.22823 0.22866 0.89464 0.83581 0.76121 0.95462 0.83812 0.72347 1.13236 0.85946 0.94702 0.91970 1.08153 1.07716 1.27711 0.30374 0.35723 0.47141 1.13277 0.85884 0.98995 0.93441 1.35499 0.86821 1.06036 0.45757 0.19011 0.38056 1.13278 0.85878 0.99508 0.93119 1.01542 1.24320 1.02003 0.26099 0.37289 0.35198 1.15927 0.83100 0.83596 0.69703 0.98674 0.98663 1.09844 0.10341 0.06411 0.39822 1.15984 0.83022 0.89542 0.75753 1.03021 0.98551 0.88839 0.11945 0.08822 0.28023 1.15964 0.83051 0.89444 0.62888 0.98513 0.96262 0.97126 0.14518 0.05505 0.29483 1.17429 0.81421 0.73547 0.65313 0.74921 0.98586 0.91617 0.03407 0.21404 0.10806 1.17447 0.81414 0.74674 0.51200 0.88009 0.78046 0.87938 0.04548 0.05623 0.12414 1.17442 0.81424 0.77758 0.26266 0.84452 0.86533 0.83022 0.04383 -0.07455 0.19968 1.17434 0.81416 0.76007 0.48987 0.85557 0.91370 0.83452 0.07764 0.16337 0.22728 1.17443 0.81408 0.73055 0.78947 0.88982 0.88468 0.82300 0.11839 0.19673 0.17456 1.17426 0.81418 0.76516 0.32777 0.84075 0.85162 0.90365 0.02079 0.00666 0.22146 1.17415 0.81436 0.72414 0.70923 0.94314 0.87397 0.93262 0.22852 0.15943 0.19596 0.51066 0.26068 0.50522 0.21795 0.51171 0.27158 0.50336 0.16528 0.50911 0.23347 0.50570 0.19468 0.50517 0.25397 0.50717 0.26696 0.50299 0.21244 0.48344 0.14954 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O N N N C C C C C C C H H H H H H H H H H -0.045059 -0.426728 -0.227768 -0.182344 -0.160810 -0.035020 0.072463 -0.384510 -0.013128 0.262055 -0.310504 -0.595722 0.073693 -0.755526 0.228654 0.276827 0.216712 0.331360 0.257422 0.299613 0.240856 0.225873 0.284569 0.367020 0.00000 -2.75569368e+00 -1.74365173e+00 -3.96999529e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0043 -4.4319 -0.1009 8.2893 -117.8583 -90.8896 -86.2862 8.4049 6.1192 -0.2604 -19.5136 7.4551 12.0585 8.4049 6.1192 -0.2604 37.2203 -42.9786 -20.1543 24.8286 -51.3629 -18.9331 41.3099 -1.3310 -1.7222 -4.1524 -4763.9060 -959.3001 -296.3231 165.8746 283.2838 67.0156 -6.8427 113.0408 -10.2449 -972.1970 -748.6163 -207.2131 -5.0407 26.0783 36.1255 0 -1121.7373999 5.631E-9 5.048E-5 -14.5078822,5.5426841,8.9651982,6.2488364,4.5495082,-0.1935658 C01 [X(C7H10Cl1N3O3)] -2.7556937 -1.7436517 -0.0397 @ -0.000024819 0.000006237 -0.000017986 -0.000019570 0.000005351 0.000029432 -0.000002497 0.000160937 0.000011557 0.000150151 -0.000070308 -0.000037626 -0.000024439 -0.000090270 0.000009004 0.000072155 0.000077067 -0.000013822 -0.000184012 -0.000092360 0.000020352 0.000033010 0.000018839 0.000001133 0.000007257 -0.000008105 -0.000075611 -0.000044548 0.000039357 0.000020196 0.000005614 0.000138208 -0.000028229 -0.000014165 -0.000034577 0.000029810 -0.000005451 -0.000132982 -0.000001474 0.000007170 -0.000074782 0.000024716 -0.000013671 0.000005032 -0.000008977 -0.000000233 0.000007014 0.000010504 0.000025993 -0.000022060 0.000018815 0.000002864 -0.000016134 0.000020985 0.000005777 0.000009433 0.000002599 0.000005976 0.000033053 0.000003913 -0.000013529 0.000024642 -0.000011982 0.000006680 0.000013204 -0.000005803 0.000008386 0.000012885 0.000008057 0.000015902 -0.000009681 -0.000009561 209.54619999999989 AuxInfo=1/0/N:14,12,8,11,10,9,13,1,6,5,7,2,3,4/E:(13,14)/CRV:4.3,5.3,7.3,9.2,13.1,14.1/rA:24ClOO1O1NN2NCCC3C3CC3CHHHHHHHHHH/rB:;;;;;s3s4;s5;s2s8;s5s6;s5;s1s9;s6s7s11;s10;s8;s8;s9;s11;s12;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000203439 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H10ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.54619999999989 0 1 AuxInfo=1/0/N:14,12,8,11,10,9,13,1,6,5,7,2,3,4/E:(13,14)/CRV:4.3,5.3,7.3,9.2,13.1,14.1/rA:24ClOO1O1NN2NCCC3C3CC3CHHHHHHHHHH/rB:;;;;;s3s4;s5;s2s8;s5s6;s5;s1s9;s6s7s11;s10;s8;s8;s9;s11;s12;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14973.inp" -scrdir="/scratch/" chk=000203439-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000203439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000059 0.054043 0.020151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.677741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.8216084025 168 388 168 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.54619999999989 AuxInfo=1/0/N:14,12,8,11,10,9,13,1,6,5,7,2,3,4/E:(13,14)/CRV:4.3,5.3,7.3,9.2,13.1,14.1/rA:24ClOO1O1NN2NCCC3C3CC3CHHHHHHHHHH/rB:;;;;;s3s4;s5;s2s8;s5s6;s5;s1s9;s6s7s11;s10;s8;s8;s9;s11;s12;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.288970 0.000000 7.703079 5.368774 0.000000 8.882293 6.441451 2.291078 0.000000 4.579195 2.997981 4.160803 4.551287 0.000000 6.837074 4.781835 3.633343 2.840599 2.271978 0.000000 7.733731 5.355085 1.300651 1.285229 3.620494 2.501413 0.000000 3.180953 2.494747 5.353683 6.001605 1.473124 3.694100 5.002045 0.000000 2.852378 1.462517 5.956007 6.673340 2.501896 4.470591 5.678558 1.552574 0.000000 5.752429 4.077872 4.494673 4.138326 1.414351 1.347539 3.573538 2.584680 3.430619 0.000000 5.229690 3.233433 2.822862 3.665400 1.393637 2.313374 2.526992 2.545565 3.348680 2.266549 0.000000 1.885458 2.405869 7.361483 8.182966 3.864755 5.918793 7.161287 2.568757 1.527657 4.775792 4.750510 0.000000 6.554114 4.338795 2.336774 2.362136 2.209505 1.391641 1.452037 3.643086 4.403708 2.174786 1.398964 5.884278 0.000000 6.061830 4.851028 5.969616 5.347869 2.571338 2.527658 4.974267 3.141530 3.837063 1.497241 3.708379 4.899577 3.635037 0.000000 3.413458 3.441602 6.192495 6.580945 2.107918 4.024348 5.699901 1.103792 2.193739 2.747860 3.383020 2.787504 4.281708 2.786917 0.000000 2.740900 2.714561 5.344265 6.337972 2.109879 4.347669 5.225001 1.102011 2.172685 3.406128 2.720009 2.834561 4.008528 4.107394 1.787383 0.000000 3.799070 2.124546 6.238945 6.608541 2.734365 4.257906 5.771350 2.182180 1.115768 3.210636 3.708763 2.126233 4.471662 3.347608 2.536193 3.087178 0.000000 4.947156 3.095729 2.770417 4.235830 2.190659 3.374853 2.974021 2.863193 3.537285 3.307893 1.085296 4.785359 2.269875 4.695526 3.831007 2.646272 4.145496 0.000000 2.423314 3.373712 8.052535 8.650995 4.220934 6.161245 7.712688 2.908021 2.186018 4.903408 5.320642 1.100279 6.349696 4.694864 2.693330 3.326273 2.412250 5.510972 0.000000 2.422935 2.530360 7.837745 8.724635 4.658524 6.599675 7.705061 3.505932 2.164883 5.541979 5.406031 1.098692 6.510113 5.692672 3.835535 3.758095 2.543450 5.370479 1.814117 0.000000 5.931285 5.324713 6.519775 6.007402 2.935484 3.242121 5.586574 3.211635 4.161592 2.170424 4.148431 5.002750 4.235487 1.106281 2.540200 4.033803 3.859427 5.045705 4.656247 5.920818 0.000000 5.722074 4.507067 6.549965 6.061796 2.927068 3.275359 5.626492 3.133854 3.393454 2.176510 4.157531 4.312736 4.264621 1.106007 2.764410 4.206996 2.670694 5.063425 4.021086 4.995794 1.787730 0.000000 7.156011 5.756461 6.244648 5.210470 3.439210 2.616034 5.105931 4.203728 4.839170 2.113766 4.365095 5.935818 3.944691 1.100141 3.881217 5.151707 4.241788 5.419619 5.709312 6.670168 1.785606 1.786891 0.000000 4.214415 0.991707 4.581776 5.578648 2.728407 4.139460 4.532176 2.749890 2.030362 3.669152 2.695888 3.277592 3.617481 4.625729 3.754244 3.090746 2.366998 2.667986 4.142591 3.425203 5.250701 4.387609 5.412639 0.000000 C7H10ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.54619999999989 AuxInfo=1/0/N:14,12,8,11,10,9,13,1,6,5,7,2,3,4/E:(13,14)/CRV:4.3,5.3,7.3,9.2,13.1,14.1/rA:24ClOO1O1NN2NCCC3C3CC3CHHHHHHHHHH/rB:;;;;;s3s4;s5;s2s8;s5s6;s5;s1s9;s6s7s11;s10;s8;s8;s9;s11;s12;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1655184 0.2719414 0.2374949 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29726 LenC2= 5280 LenP2D= 17654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.06D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1121.38466128181 -1121.28855837851 0.096102903306 -1121.68150054423 -0.392942165720 -1121.48337431996 0.198126224270 -1121.68798426556 -0.204609945602 -1121.73634436719 -0.048360101633 -1121.73710092060 -0.000756553408 -1121.73735951218 -0.000258591581 -1121.73739895373 -0.000039441555 -1121.73740079906 -0.000001845329 -1121.73739949486 0.000001304207 -1121.73739965178 -0.000000156919 -1121.73739958068 0.000000071091 -1121.73739973211 -0.000000151424 -1121.73739973812 -0.000000006011 -1121.73739974122 -0.000000003098 -1121.73739974137 -0.000000000152 -1121.73739974137 -0.000000000003 -1121.73739974139 -0.000000000016 -1121.73739974 19 1.117615467045e+03 -4.613477085479e+03 1.387302610290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190878. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.44D-15 1.33D-09 XBig12= 3.51D+02 1.14D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.44D-15 1.33D-09 XBig12= 3.40D+02 4.73D+00. 72 vectors produced by pass 2 Test12= 8.44D-15 1.33D-09 XBig12= 1.02D+00 1.01D-01. 72 vectors produced by pass 3 Test12= 8.44D-15 1.33D-09 XBig12= 1.10D-03 3.65D-03. 55 vectors produced by pass 4 Test12= 8.44D-15 1.33D-09 XBig12= 1.63D-07 4.26D-05. 11 vectors produced by pass 5 Test12= 8.44D-15 1.33D-09 XBig12= 1.55D-11 5.17D-07. 2 vectors produced by pass 6 Test12= 8.44D-15 1.33D-09 XBig12= 5.84D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 6.28D-15 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.123 -6.259 123.052 9.137 7.574 74.901 295.758 19.661 268.860 33.796 29.116 127.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1028.099S Mon Nov 6 13:38:59 2017 -100.70953 -18.79954 -18.79439 -18.79036 -14.20785 -14.10494 -14.02642 -10.01032 -10.00291 -9.99221 -9.98662 -9.98594 -9.97933 -9.93576 -9.18816 -7.01413 -7.00039 -6.99977 -1.10308 -0.98737 -0.97056 -0.94637 -0.86347 -0.79907 -0.76411 -0.73703 -0.70379 -0.68122 -0.63768 -0.58200 -0.55399 -0.54520 -0.51707 -0.50610 -0.47456 -0.47069 -0.45785 -0.45289 -0.42822 -0.42499 -0.41314 -0.41226 -0.40847 -0.39603 -0.38326 -0.38061 -0.36679 -0.32165 -0.29074 -0.27727 -0.27189 -0.26277 -0.25885 -0.25508 -0.24921 -0.24269 -0.23022 -0.12957 -0.05862 -0.05060 -0.00315 0.01780 0.03831 0.04884 0.06546 0.07091 0.07874 0.09192 0.09681 0.09799 0.11323 0.12177 0.12647 0.14006 0.14730 0.15081 0.16028 0.16826 0.17312 0.18551 0.21268 0.22273 0.24472 0.25428 0.26016 0.27059 0.28185 0.28631 0.29104 0.30058 0.30845 0.31515 0.33819 0.34774 0.35134 0.36298 0.37573 0.38064 0.39697 0.40814 0.43545 0.44681 0.46812 0.50367 0.51422 0.53500 0.54628 0.55493 0.56832 0.59523 0.60930 0.63689 0.64402 0.65149 0.66649 0.68656 0.69327 0.73023 0.73961 0.75108 0.76506 0.77998 0.79290 0.81640 0.81826 0.83246 0.86752 0.87066 0.89968 0.90932 0.92526 0.96246 0.98463 1.00252 1.04164 1.05570 1.06222 1.08502 1.10099 1.14990 1.20784 1.24297 1.27167 1.28765 1.34630 1.39995 1.44514 1.55648 1.62445 1.73810 5.88256 5.89599 5.91772 8.65470 22.36480 22.39560 22.42212 22.54562 22.57262 22.59701 22.60969 31.33586 31.41654 31.51391 41.45470 41.45941 41.55333 217.52865 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O N N N C C C C C C C H H H H H H H H H H -0.045032 -0.426747 -0.227752 -0.182331 -0.160753 -0.034923 0.072481 -0.384504 -0.013061 0.261942 -0.310510 -0.595775 0.073582 -0.755453 0.228639 0.276826 0.216705 0.331354 0.257434 0.299621 0.240838 0.225847 0.284555 0.367016 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O N N N C C C C C C C -0.045032 -0.059731 -0.227752 -0.182331 -0.160753 -0.034923 0.072481 0.120961 0.203645 0.261942 0.020844 -0.038721 0.073582 -0.004213 0.00000 -2.66471698e+00 1.87066220e+00 1.88463220e-01 1.61123227e+02 -6.25857458e+00 1.23052411e+02 9.13650164e+00 7.57401196e+00 7.49008272e+01 -7.5263 -3.0217 0.0011 0.0018 0.0025 10.7328 30.5976 42.2961 46.6148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5287 42.1654 46.5978 72.1449 93.6837 124.9773 152.0490 163.6389 172.1853 225.5880 265.1999 294.5885 322.2370 340.6229 388.7369 398.6041 456.5979 529.3850 548.9958 605.8501 636.5485 662.7496 679.7765 716.3868 734.4707 784.0253 825.2396 849.7640 860.7087 951.3109 959.7607 993.3248 1029.1481 1046.5042 1063.6025 1108.5902 1136.4437 1183.7801 1194.2786 1204.1060 1237.4822 1288.0359 1295.9883 1302.8539 1328.7277 1351.5936 1364.2461 1376.6298 1395.6804 1401.6470 1431.9135 1449.7696 1465.9269 1471.7729 1497.2145 1522.8934 2921.7284 2983.5775 3036.2222 3057.6941 3066.0516 3106.6014 3125.4041 3152.9329 3263.4505 3550.8073 8.2132 5.4486 10.9783 6.1105 5.4406 1.1005 5.9553 4.6244 7.3966 4.0154 3.0256 1.7670 2.0865 2.4308 4.0959 4.7258 3.0525 4.4643 4.7145 5.7991 5.7253 4.8702 5.1714 6.4240 8.3917 4.1263 1.4227 3.4067 1.7753 5.6939 2.1504 1.8744 2.0766 1.4793 2.2115 1.9554 1.9607 1.4065 1.3845 2.2532 2.5263 1.4146 7.3410 1.2818 1.7490 1.5569 6.3340 2.0497 2.4141 1.4908 1.1043 1.1301 1.1516 1.0873 5.1360 5.2225 1.0823 1.0397 1.0606 1.0979 1.0580 1.1041 1.0961 1.1102 1.1015 1.0665 0.0045 0.0057 0.0140 0.0187 0.0281 0.0101 0.0811 0.0730 0.1292 0.1204 0.1254 0.0903 0.1277 0.1662 0.3647 0.4424 0.3750 0.7371 0.8372 1.2541 1.3668 1.2604 1.4080 1.9424 2.6672 1.4944 0.5709 1.4494 0.7749 3.0360 1.1671 1.0896 1.2959 0.9545 1.4740 1.4159 1.4919 1.1613 1.1635 1.9248 2.2793 1.3828 7.2646 1.2819 1.8193 1.6758 6.9457 2.2886 2.7706 1.7256 1.3341 1.3995 1.4580 1.3876 6.7834 7.1362 5.4433 5.4530 5.7609 6.0478 5.8598 6.2781 6.3083 6.5027 6.9115 7.9227 3.7363 2.8493 1.1732 4.7815 2.5202 0.3143 0.6800 0.6454 1.5457 20.7011 5.3536 62.1399 61.9375 77.5651 0.7803 4.8698 8.9053 24.0225 0.5259 0.3310 10.1851 17.7564 7.2924 5.3429 24.1471 12.7654 21.8127 17.4144 6.4882 8.7062 23.3969 7.1806 39.6711 1.7434 31.9523 5.4279 30.7820 14.2628 34.6191 165.9726 82.1338 15.5642 49.3989 14.7149 10.8380 19.7010 113.6778 55.1908 7.3113 8.0825 15.1743 14.9022 8.5177 28.7282 47.3868 72.9471 32.5238 19.7663 12.3830 16.3983 16.4985 4.4624 3.1352 3.5948 11.9442 7.0431 17 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.13 0.27 -0.02 -0.06 -0.25 -0.07 0.15 0.05 0.14 0.06 0.15 -0.02 0.02 -0.11 -0.01 -0.02 0.01 -0.06 0.09 0.07 0.04 0.01 -0.17 0.02 0.05 -0.18 0.03 -0.04 -0.06 -0.07 0.07 -0.07 0.04 0.05 -0.01 0.11 0.05 0.01 0.01 -0.11 -0.08 -0.13 -0.03 -0.20 0.00 0.03 -0.20 0.04 0.17 -0.26 0.07 0.12 -0.10 0.09 0.14 0.06 0.27 0.05 -0.09 0.07 -0.11 -0.15 -0.15 -0.12 -0.09 -0.15 -0.14 -0.03 -0.16 -0.07 -0.34 -0.05 -0.04 0.01 0.01 -0.13 0.17 0.18 0.17 0.04 -0.21 0.04 0.07 0.07 0.02 -0.12 0.00 -0.02 -0.04 0.06 0.09 0.03 -0.05 0.02 -0.15 -0.06 -0.04 0.10 -0.05 -0.04 -0.09 0.06 0.07 -0.08 -0.04 -0.03 0.16 -0.10 0.04 -0.03 0.00 -0.10 -0.12 0.10 0.04 -0.24 -0.25 0.06 -0.28 0.08 -0.02 0.19 -0.16 0.12 -0.09 -0.07 0.03 0.15 -0.25 -0.08 0.30 -0.07 -0.14 -0.12 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